tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate

C15H23F3N4O2 — CID 131985648

IUPACtert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N4O2/c1-6-11(22(5)13(23)24-14(2,3)4)9-21-12-19-7-10(8-20-12)15(16,17)18/h7-8,11H,6,9H2,1-5H3,(H,19,20,21)/t11-/m0/s1
InChIKeyCHAJTBXFZHSFRQ-NSHDSACASA-N
MW348.37 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate (PubChem CID 131985648) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
PubChem CID131985648
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F3N4O2/c1-6-11(22(5)13(23)24-14(2,3)4)9-21-12-19-7-10(8-20-12)15(16,17)18/h7-8,11H,6,9H2,1-5H3,(H,19,20,21)/t11-/m0/s1
InChIKeyCHAJTBXFZHSFRQ-NSHDSACASA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
N-(1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}pyrrolidin-3-YL)acetamide
CID 77097348
tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
CID 100717989
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265874
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
CID 58367398
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate (CID 131985648) is tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate is CC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is CHAJTBXFZHSFRQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-6-11(22(5)13(23)24-14(2,3)4)9-21-12-19-7-10(8-20-12)15(16,17)18/h7-8,11H,6,9H2,1-5H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 348.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 131985648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).